2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol

C22H30N2O2 — CID 46240806

IUPAC2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol
SMILESC/C(=C(/C)c1ccc(CN(C)C)c(O)c1)c1ccc(CN(C)C)c(O)c1
InChIInChI=1S/C22H30N2O2/c1-15(17-7-9-19(13-23(3)4)21(25)11-17)16(2)18-8-10-20(14-24(5)6)22(26)12-18/h7-12,25-26H,13-14H2,1-6H3/b16-15+
InChIKeyFFZOGVQOOYMVTF-FOCLMDBBSA-N
MW354.49 g/mol
LogP4.17
Rot. Bonds6

About 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol

2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol (PubChem CID 46240806) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol
PubChem CID46240806
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol
SMILESC/C(=C(/C)c1ccc(CN(C)C)c(O)c1)c1ccc(CN(C)C)c(O)c1
InChIInChI=1S/C22H30N2O2/c1-15(17-7-9-19(13-23(3)4)21(25)11-17)16(2)18-8-10-20(14-24(5)6)22(26)12-18/h7-12,25-26H,13-14H2,1-6H3/b16-15+
InChIKeyFFZOGVQOOYMVTF-FOCLMDBBSA-N
XLogP4.17
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol?
The IUPAC name of 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol (CID 46240806) is 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol is C/C(=C(/C)c1ccc(CN(C)C)c(O)c1)c1ccc(CN(C)C)c(O)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol?
The InChIKey is FFZOGVQOOYMVTF-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15(17-7-9-19(13-23(3)4)21(25)11-17)16(2)18-8-10-20(14-24(5)6)22(26)12-18/h7-12,25-26H,13-14H2,1-6H3/b16-15+.
What are the key properties of 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol?
2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol has a molecular weight of 354.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-[(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]but-2-en-2-yl]phenol is sourced from PubChem (CID 46240806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).